NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3132	3.193	8.204	A	0.9597
3125	3.2	44.21	A	0.9597
3124	3.201	17.37	A	0.9597
3110	3.215	1.851	A	0.9597
3104	3.222	103.6	A	0.9597
3102	3.224	82.64	A	0.9597
3100	3.226	62.84	A	0.9597
3097	3.229	177.4	A	0.9597
3096	3.23	15.4	A	0.9597
3092	3.234	6.941	A	0.9597
3091	3.236	3.229	A	0.9597
3088	3.238	8.069	A	0.9597
3084	3.243	1.908	A	0.9597
3083	3.243	17.55	A	0.9597
3082	3.244	40.61	A	0.9597
3081	3.246	3.436	A	0.9597
3079	3.248	2.702	A	0.9597
3078	3.249	6.377	A	0.9597
3069	3.259	0.7965	A	0.9597
3066	3.261	6.918	A	0.9597
3064	3.263	69.17	A	0.9597
3061	3.267	53.38	A	0.9597
3060	3.268	66.1	A	0.9597
3058	3.27	126.3	A	0.9597
3048	3.281	9.899	A	0.9597
3045	3.284	1.706	A	0.9597
3044	3.285	41.7	A	0.9597
3043	3.286	42.94	A	0.9597
3041	3.288	16.89	A	0.9597
3039	3.291	116.4	A	0.9597
1613	6.2	14.26	A	0.9691
1609	6.213	5.25	A	0.9691
1609	6.217	8.879	A	0.9691
1604	6.234	44.28	A	0.9691
1603	6.24	0.2892	A	0.9691
1595	6.268	234.7	A	0.9691
1592	6.282	19.54	A	0.9691
1585	6.309	566.7	A	0.9691
1575	6.349	1.749	A	0.9691
1571	6.365	607.1	A	0.9691
1570	6.369	1118	A	0.9691
1565	6.39	1300	A	0.9691
1559	6.416	1161	A	0.9691
1555	6.431	895.2	A	0.9691
1549	6.454	2191	A	0.9691
1538	6.501	164.4	A	0.9691
1530	6.536	580.4	A	0.9691
1522	6.57	438.8	A	0.9691
1512	6.614	7.389	A	0.9691
1506	6.638	72.03	A	0.9691
1499	6.671	171.4	A	0.9691
1498	6.677	88.14	A	0.9691
1489	6.718	29.46	A	0.9691
1482	6.747	106.8	A	0.9691
1479	6.763	36.93	A	0.9691
1474	6.784	336.7	A	0.9691
1462	6.842	111	A	0.9691
1457	6.865	29.93	A	0.9691
1450	6.896	72.86	A	0.9691
1446	6.915	31.06	A	0.9691
1442	6.933	376.7	A	0.9691
1436	6.964	216	A	0.9691
1431	6.987	119.1	A	0.9691
1425	7.016	943.6	A	0.9691
1417	7.058	28.09	A	0.9691
1407	7.11	19.51	A	0.9691
1397	7.159	22.28	A	0.9691
1390	7.194	130.6	A	0.9691
1373	7.284	114.8	A	0.9691
1357	7.372	80.42	A	0.9691
1353	7.39	48.23	A	0.9691
1349	7.412	0.2067	A	0.9691
1343	7.444	30.09	A	0.9691
1341	7.459	113.3	A	0.9691
1334	7.493	230.3	A	0.9691
1330	7.517	23.28	A	0.9691
1327	7.537	862.4	A	0.9691
1325	7.55	233	A	0.9691
1323	7.557	61.06	A	0.9691
1320	7.574	46.62	A	0.9691
1311	7.629	36.9	A	0.9691
1309	7.639	32.24	A	0.9691
1304	7.669	88.32	A	0.9691
1298	7.702	1175	A	0.9691
1296	7.719	129.3	A	0.9691
1292	7.738	48.45	A	0.9691
1284	7.79	265.7	A	0.9691
1280	7.813	82.09	A	0.9691
1271	7.87	8.872	A	0.9691
1268	7.889	1247	A	0.9691
1255	7.968	425	A	0.9691
1254	7.974	906.4	A	0.9691
1245	8.031	329.9	A	0.9691
1240	8.066	646.1	A	0.9691
1236	8.093	89.21	A	0.9691
1234	8.102	155.3	A	0.9691
1230	8.128	335.4	A	0.9691
1223	8.179	21.87	A	0.9691
1218	8.212	5280	A	0.9691
1210	8.267	34.24	A	0.9691
1205	8.301	818.3	A	0.9691
1196	8.364	114.4	A	0.9691
1184	8.447	78.94	A	0.9691
1170	8.545	85.72	A	0.9691
1169	8.555	0.8923	A	0.9691
1167	8.571	22.87	A	0.9691
1160	8.619	50.69	A	0.9691
1160	8.623	14.34	A	0.9691
1157	8.645	90.11	A	0.9691
1133	8.825	70.77	A	0.9691
1126	8.884	0.9994	A	0.9691
1114	8.974	29.66	A	0.9691
1107	9.031	64.28	A	0.9691
1107	9.032	80.76	A	0.9691
1102	9.078	12.71	A	0.9691
1091	9.168	8.368	A	0.9691
1079	9.271	78.01	A	0.9691
1072	9.331	43.12	A	0.9794
1069	9.351	10.02	A	0.9794
1065	9.388	82.99	A	0.9794
1063	9.408	0.8991	A	0.9794
1061	9.423	10.31	A	0.9794
1059	9.444	122.9	A	0.9794
1046	9.558	121.3	A	0.9794
1027	9.736	66.84	A	0.9794
999.1	10.01	8.289	A	0.9794
997.4	10.03	16.36	A	0.9794
994.5	10.06	183.6	A	0.9794
992.8	10.07	36.25	A	0.9794
989.5	10.11	1.086	A	0.9794
943.1	10.6	0.0291	A	0.9794
939.1	10.65	0.0336	A	0.9794
933.2	10.72	0.0014	A	0.9794
932.7	10.72	0.0078	A	0.9794
927.1	10.79	28.48	A	0.9794
915.5	10.92	0.117	A	0.9794
913.8	10.94	0.5724	A	0.9794
908.3	11.01	2.52	A	0.9794
903	11.07	1.489	A	0.9794
897.7	11.14	0.5628	A	0.9794
886	11.29	0.0141	A	0.9794
882.8	11.33	80.71	A	0.9794
879.7	11.37	0.606	A	0.9794
872.3	11.46	0.8354	A	0.9794
852.5	11.73	8.04	A	0.9794
849.6	11.77	101.5	A	0.9794
845.8	11.82	2.926	A	0.9794
844.8	11.84	1.194	A	0.9794
840.1	11.9	3.805	A	0.9794
835.3	11.97	1.705	A	0.9794
833.1	12	1.165	A	0.9794
828.6	12.07	0.8163	A	0.9794
820.5	12.19	3.237	A	0.9794
818.2	12.22	1.725	A	0.9794
799.5	12.51	15.49	A	0.9794
794	12.59	12.17	A	0.9794
787.6	12.7	20.68	A	0.9794
785	12.74	3.123	A	0.9794
782.9	12.77	0.4385	A	0.9794
778	12.85	8.271	A	0.9794
773.6	12.93	25.34	A	0.9794
766.2	13.05	12.06	A	0.9794
764.1	13.09	20.11	A	0.9794
756.2	13.22	3.376	A	0.9794
752.4	13.29	11.37	A	0.9794
750.1	13.33	62.94	A	0.9794
748.3	13.36	0.1918	A	0.9794
746.5	13.4	27.48	A	0.9794
744.6	13.43	37.09	A	0.9794
740.6	13.5	19.18	A	0.9794
738.4	13.54	2.495	A	0.9794
732.2	13.66	30.31	A	0.9794
730.1	13.7	0.8437	A	0.9794
723.9	13.81	8.788	A	0.9794
722.3	13.84	30.04	A	0.9794
712.3	14.04	0.2458	A	0.9794
706	14.16	4.731	A	0.9794
705.3	14.18	5.358	A	0.9794
698.6	14.31	6.029	A	0.9794
697.6	14.33	5.077	A	0.9794
688.1	14.53	0.7856	A	0.9794
686.5	14.57	4.242	A	0.9794
682.8	14.65	1.631	A	0.9794
673.7	14.84	0.0697	A	0.9794
668.4	14.96	2.262	A	0.9794
664.5	15.05	21.92	A	0.9794
656.6	15.23	0.3465	A	0.9794
647.2	15.45	1.91	A	0.9794
634.6	15.76	2.837	A	0.9794
627.3	15.94	37.89	A	0.9794
625.9	15.98	1.977	A	0.9794
622	16.08	3.009	A	0.9794
619.1	16.15	20.12	A	0.9794
618.4	16.17	0.1106	A	0.9794
611.6	16.35	25.43	A	0.9794
609.1	16.42	0.581	A	0.9794
604.5	16.54	2.671	A	0.9794
593.9	16.84	1.651	A	0.9794
570.1	17.54	0.5563	A	0.9794
566.1	17.66	26.68	A	0.9794
560.5	17.84	4.524	A	0.9794
555.8	17.99	0.0059	A	0.9794
553.9	18.05	0.2697	A	0.9794
545.6	18.33	7.503	A	0.9794
537.3	18.61	0.123	A	0.9794
528.3	18.93	1.127	A	0.9794
519.5	19.25	6.067	A	0.9794
513.4	19.48	0.0723	A	0.9794
509.3	19.63	1.699	A	0.9794
492	20.33	0.8339	A	0.9794
484.4	20.64	11.05	A	0.9794
482.2	20.74	3.238	A	0.9794
472.1	21.18	3.126	A	0.9794
468.1	21.36	29.23	A	0.9794
464.6	21.53	24.81	A	0.9794
447.1	22.37	0.5968	A	0.9794
444.8	22.48	0.5512	A	0.9794
439.7	22.74	2.033	A	0.9794
435	22.99	2.061	A	0.9794
430.4	23.23	1.78	A	0.9794
420.2	23.8	107.9	A	0.9794
414.1	24.15	0.2043	A	0.9794
411.5	24.3	0.0267	A	0.9794
407.9	24.51	1.629	A	0.9794
402.7	24.83	3.977	A	0.9794
399.4	25.04	16.11	A	0.9794
387	25.84	1.172	A	0.9794
355.1	28.16	0.9174	A	0.9794
345.3	28.96	12.27	A	0.9794
329	30.39	0.073	A	0.9794
319.6	31.29	0.1744	A	0.9794
314.4	31.81	0.1665	A	0.9794
300.1	33.32	0.3029	A	0.9794
294.2	33.99	2.034	A	0.9794
292.5	34.19	3.61	A	0.9794
286.1	34.96	0.7395	A	0.9794
274.3	36.46	0.0076	A	0.9794
257.8	38.8	8.529	A	0.9794
250.9	39.86	0.1438	A	0.9794
244.8	40.85	1.776	A	0.9794
222.7	44.91	0.2757	A	0.9794
201.8	49.55	2.306	A	0.9794
188.9	52.95	0.1472	A	0.9794
159.7	62.61	0.8404	A	0.9794
152.3	65.66	0.1523	A	0.9794
146.4	68.29	0.2144	A	0.9794
137.5	72.74	0.3708	A	0.9794
134.6	74.27	2.622	A	0.9794
123.5	80.98	0.8847	A	0.9794
107.5	93.06	0.0397	A	0.9794
101.3	98.71	0.2709	A	0.9794
93.92	106.5	0.2254	A	0.9794
90.8	110.1	0.0434	A	0.9794
69.22	144.5	0.0113	A	0.9794
68.08	146.9	0.0421	A	0.9794
58.89	169.8	0.3315	A	0.9794
50.5	198	0.1278	A	0.9794
38.69	258.5	0.0294	A	0.9794
32.85	304.4	0.0296	A	0.9794
28.37	352.5	0.0079	A	0.9794
17.95	557.2	0.0171	A	0.9794
10.18	982.4	0.0518	A	0.9794
5.396	1853	0.0028	A	0.9794
3.929	2545	0.0028	A	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

You are kindly asked to consider the following references for citation when using the database:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS